N-ethyl-2-[(4-fluorophenyl)methyl]-1,8-dioxo-4,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxamide

C17H18FN3O3 — CID 10471883

IUPACN-ethyl-2-[(4-fluorophenyl)methyl]-1,8-dioxo-4,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCCNC(=O)C1=CN2CCN(Cc3ccc(F)cc3)C(=O)C2C1=O
InChIInChI=1S/C17H18FN3O3/c1-2-19-16(23)13-10-20-7-8-21(17(24)14(20)15(13)22)9-11-3-5-12(18)6-4-11/h3-6,10,14H,2,7-9H2,1H3,(H,19,23)
InChIKeyRRGDODGLDGXEKZ-UHFFFAOYSA-N
MW331.35 g/mol
LogP0.44
Rot. Bonds4

About N-ethyl-2-[(4-fluorophenyl)methyl]-1,8-dioxo-4,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxamide

N-ethyl-2-[(4-fluorophenyl)methyl]-1,8-dioxo-4,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 10471883) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is N-ethyl-2-[(4-fluorophenyl)methyl]-1,8-dioxo-4,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-[(4-fluorophenyl)methyl]-1,8-dioxo-4,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID10471883
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC NameN-ethyl-2-[(4-fluorophenyl)methyl]-1,8-dioxo-4,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCCNC(=O)C1=CN2CCN(Cc3ccc(F)cc3)C(=O)C2C1=O
InChIInChI=1S/C17H18FN3O3/c1-2-19-16(23)13-10-20-7-8-21(17(24)14(20)15(13)22)9-11-3-5-12(18)6-4-11/h3-6,10,14H,2,7-9H2,1H3,(H,19,23)
InChIKeyRRGDODGLDGXEKZ-UHFFFAOYSA-N
XLogP0.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 95092870
N-butan-2-yl-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
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N-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46043618
N-benzyl-2-[(4-fluorophenyl)methyl]-1,6,9-trioxo-4,7,8,9a-tetrahydro-3H-pyrido[1,2-a]pyrazine-7-carboxamide
CID 90699414
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CID 134568014
4-ethyl-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 166827609
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056451
N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;molecular hydrogen
CID 143541774
N-[(4-fluorophenyl)methyl]-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide
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N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4-fluorophenyl)methyl]-1,8-dioxo-4,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of N-ethyl-2-[(4-fluorophenyl)methyl]-1,8-dioxo-4,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxamide (CID 10471883) is N-ethyl-2-[(4-fluorophenyl)methyl]-1,8-dioxo-4,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for N-ethyl-2-[(4-fluorophenyl)methyl]-1,8-dioxo-4,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for N-ethyl-2-[(4-fluorophenyl)methyl]-1,8-dioxo-4,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxamide is CCNC(=O)C1=CN2CCN(Cc3ccc(F)cc3)C(=O)C2C1=O.
What is the InChIKey of N-ethyl-2-[(4-fluorophenyl)methyl]-1,8-dioxo-4,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is RRGDODGLDGXEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-2-19-16(23)13-10-20-7-8-21(17(24)14(20)15(13)22)9-11-3-5-12(18)6-4-11/h3-6,10,14H,2,7-9H2,1H3,(H,19,23).
What are the key properties of N-ethyl-2-[(4-fluorophenyl)methyl]-1,8-dioxo-4,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxamide?
N-ethyl-2-[(4-fluorophenyl)methyl]-1,8-dioxo-4,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4-fluorophenyl)methyl]-1,8-dioxo-4,8a-dihydro-3H-pyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 10471883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).